Relevant Database
AFLOW: Automatic-Flow for Materials Discovery
Open access
The database currently lists more than 3.5 Million compounds with more than 700 Million pieces of information of specific material properties and focuses mainly on inorganic substances. AFLOW has several online applications for predicting compound properties with ML, prototype encyclopedia, and generation of convex hulls. In addition, AFLOW incorporates several computational applications for the automation of high-throughput first-principles calculations.
CMR: Computational Materials Repository
Open access
CMR hosts the set of 31 computational projects, among which the most interesting for the perovskite community are the next:
1) Organometal Halide Perovskites,
2) Absorption spectra of perovskites,
3) Functional Perovskites,
4) Low symmetry perovskites,
5) Perovskite water-splitting,
6) New Light-Harvesting Materials,
7) Computational 2D Materials Database (C2DB),
8) Database of ABSe3 materials,
9) Database of A2BCX4 materials,
10) Screening for PV and PEC materials using the OQMD database,
11) Database of ABS3 materials,
12) Benchmark adsorption and surface energies with RPA,
13) Database of Organic donor-acceptor molecules,
14) Database of ABX2 materials,
15) Monolayer transition metal dichalcogenides and -oxides,
16) Porphyrin based dyes.
The basis for the data creation and analysis is the Atomic Simulation Environment.
1) Organometal Halide Perovskites,
2) Absorption spectra of perovskites,
3) Functional Perovskites,
4) Low symmetry perovskites,
5) Perovskite water-splitting,
6) New Light-Harvesting Materials,
7) Computational 2D Materials Database (C2DB),
8) Database of ABSe3 materials,
9) Database of A2BCX4 materials,
10) Screening for PV and PEC materials using the OQMD database,
11) Database of ABS3 materials,
12) Benchmark adsorption and surface energies with RPA,
13) Database of Organic donor-acceptor molecules,
14) Database of ABX2 materials,
15) Monolayer transition metal dichalcogenides and -oxides,
16) Porphyrin based dyes.
The basis for the data creation and analysis is the Atomic Simulation Environment.
HTEM: High Throughput Experimental Materials Database
Open access
The HTEM database features large amounts of high-quality experimental data and information about materials properties obtained from high-throughput experiments at the National Renewable Energy Laboratory (NREL) for more than 100 000 individual material compositions. Currently, on August 25th 2021, the HTEM includes 37093 compositions, 47213 structures, 26577 optical, and 12849 electrical properties of thin films created using combinatorial methods. HTEM has records of 1307 sample libraries and 57597 thin film samples across a wide range of materials (oxides, nitrides, sulfide, intermetallics). The database does, at this point, not contain halide perovskite data but provides interesting tools for high-throughput experiments that can become important.
Khazana: Computational Material Knowledgedbase
Open access
Till August 25th, 2021, Khazana classified and labeled 2657 inorganic materials, 895 crystalline polymers, 253 molecular crystals, 68 experimental polymers. The data information is obtained by quantum mechanical calculations, which numerically and visually represent the 23755 material property values. The Khazana database stores data on the structure and properties of inorganic and polymeric materials. The data is generated using atomistic simulation tools such as VASP, QE, ABINIT. Khazana also enables the design of novel inorganic and hybrid materials based on the ML platform AGNI. The database includes Polymer Genome, an informatics platform for polymer property prediction and design using ML.
Materials Cloud
Open access
Materials Cloud hosts a set of databases that are equipped with browsing explorer based on Automated Interactive Infrastructure and Database for Computational Science (AiiDA). However, not all databases can be browsed, but all data is available for download. Material Cloud has calculated compounds properties data collection for over 22 Million crystal structures, among which 3 Million are available over AiiDA provenanced browsing.
Materials Project
Open access
Materials Project database platform provides open access to computed data of 144 595 inorganic substances, 76 240 band structures, 63 876 molecules stated on August 25th, 2021. Materials Project develops multiple open-source software libraries like pymatgen, custodian, firework, and atomate. The database infrastructure has many applications for material exploration, phase stability evaluation, novel structure discovery, and properties calculations.
NIMS, MatNavi: National Institute for Materials Science, Materials Database
Open access
MatNavi is a joined set of material databases including Polymer database (chemical structures, polymerization, processing, physical properties, NMR spectra, etc.), Inorganic Materials database (crystal structures, phase diagrams, physical properties, etc.), Metallic Materials database, Computational Electronic Structures database (band structures, etc).
NOMAD: Novel materials discovery database
Open access
Nomad provides storage for full input and output files of all important computational materials science codes, with multiple bigdata services built on top. Contains over 60 Million calculations for materials total energies and many more materials related data.
2D Perovskite Database
Open access
The database is focused only on experimentally investigated hybrid organic−inorganic materials with a two-dimensional (2D) perovskite-like crystal structure. The database has around 700 compound entries, covering more than 180 different organic cations, ten metals cations (Pb, Sn, Bi, Cd, Cu, Fe, Ge, Mn, Pd, Sb), and three halogen anions (I, Br, Cl). The database is organized as a simple table with searching and filtering options. The database includes geometrical and crystal structures parameters (with a link to *.cif file), bandgap energy, and configuration of layers. In addition, each entry has a link to the published paper.
HybriD³ materials database
Open access
The Hybrid3 Materials Database covers organic and inorganic crystalline compounds based on perovskite crystal structure patterns. The database is originated from experimental and computational data and contains a separate dataset for close to 2000 individual perovskite-like substances stated on August 25th, 2021. Each dataset collects crystal structure details, an origin of data in terms of calculation or experiment, synthesis method for single crystal or film fabrication, physical experimental information, metadata, and literature reference.
Emerging-PV database
Open access
The Emerging-PV database features graphically visualized database representation. The database images are interactive, where each datapoint holds a dataset for the recorded device. The public section of the Emerging-PV database provides information on the current record performance of emerging PV technologies, including perovskite solar cells. Data in the Emerging-PV database is collected from publications, entered by contributors, and reviewed by an international panel of leading scientific experts in the field of photovoltaics. The Emerging-PV project also accumulates measurements and performance data from experimental PV cell devices in the database. Each data point collected is traced back to a scientific publication, identified by its DOI.
Perovskite Solar Cells database
Open access
Perovskite Solar Cells database provides access to data enquired from 688 publications, holds 2939 different photovoltaic structures, and shows 18209 properties (The last update on Jan 2020). The database has a user-friendly graphical web interface with various searching options and allows visualization of selected datasets graphically as plots. The x-y axes selection has any solar cell characteristics options like PCE, Voc, Jsc, etc. The searching engine allows requesting specific solar cell parameters like active layer material, cell size, Voc, PCE, structure type (n-i-p or p-i-n), processing solvent, etc.
The Perovskite database
Open access
The Perovskite Database and the Perovskite Tandem Database show perovskite PV and tandem device data collected from over 16000 perovskite papers published up to the end of February 2020. The extracted data includes all possible characteristics, parameters, manufacturing, and test conditions for each solar cell. A dataset for individual solar cells categorizes performance characteristics (PCE, Voc, Jsc, etc.), device configuration (substrate area, module area, layer thickness, etc.), PV structure configuration (contact types, ETL, HTL, active layer material, etc.), and many other types of solar cell data. The set of analysis tools allows all data to be visualized in graphical form for researchers to analyze efficiently without programming skills. The summarized visual information is interactive with options to track and filter specific data for one and all datapoints and data representation can be customized. The entire database is currently hosted on the MaterialsZone datamanagement environment which facilitates direct upload of data from the lab to the platform.
COD: Crystallography Open Database
Open access
COD hosts an open-access collection of almost half a Million crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. Each entry has a description of structure parameters, a link to download *.cif file, and version history. COD has an advanced search engine where it is possible to specify a detailed search request.
ICSD: The Inorganic Crystal Structure Database
Open access
ICSD provides wholly identified inorganic crystal structures, which have passed thorough quality checks. The database currently (August 25th, 2021) contains more than 210 000 inorganic crystal structures, 2 950 crystal structures of elements, data from more than 1 600 periodicals, 39 044 records for binary compounds, 74 481 records for ternary compounds, 76 041 records for quaternary and quintenary compounds. The datasets include crystal structure data, atomic parameters, site occupation factors, Wyckoff sequence, etc.
